Chapter 8 - Interpretation of vibrational optical activity spectra of proteins

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F20%3A73603550" target="_blank" >RIV/61989592:15310/20:73603550 - isvavai.cz</a>

Výsledek na webu

<a href="https://obd.upol.cz/id_publ/333183436" target="_blank" >https://obd.upol.cz/id_publ/333183436</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/B978-0-12-818610-7.00008-6" target="_blank" >10.1016/B978-0-12-818610-7.00008-6</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Chapter 8 - Interpretation of vibrational optical activity spectra of proteins

Popis výsledku v původním jazyce

Methods of vibrational optical activity (VOA) traditionally include Raman optical activity and vibrational circular dichroism. They combine structural sensitivity of chiroptical spectroscopy with the richness of vibrational spectra. Different peptide and protein conformations usually provide quite distinct VOA patterns. For spectra interpretation, it is desirable to understand the underlying physical principles. Quantum-chemical simulations of spectral shapes can also be very helpful. At present, they are implemented in common software, usually within the density functional theory. However, simulations of VOA spectra of even small molecules may be complicated by interactions with the solvent and molecular flexibility. For large molecules, direct quantum-chemical methods can be combined with or replaced by molecular dynamic simulations or semiempirical approaches. We present several examples of calculations used for small and large systems, with a bias to our previous results. Nevertheless, we tried to document general possibilities of contemporary computational chemistry.

Název v anglickém jazyce

Chapter 8 - Interpretation of vibrational optical activity spectra of proteins

Popis výsledku anglicky

Methods of vibrational optical activity (VOA) traditionally include Raman optical activity and vibrational circular dichroism. They combine structural sensitivity of chiroptical spectroscopy with the richness of vibrational spectra. Different peptide and protein conformations usually provide quite distinct VOA patterns. For spectra interpretation, it is desirable to understand the underlying physical principles. Quantum-chemical simulations of spectral shapes can also be very helpful. At present, they are implemented in common software, usually within the density functional theory. However, simulations of VOA spectra of even small molecules may be complicated by interactions with the solvent and molecular flexibility. For large molecules, direct quantum-chemical methods can be combined with or replaced by molecular dynamic simulations or semiempirical approaches. We present several examples of calculations used for small and large systems, with a bias to our previous results. Nevertheless, we tried to document general possibilities of contemporary computational chemistry.

Druh

C - Kapitola v odborné knize

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název knihy nebo sborníku

Vibrational Spectroscopy in Protein Research

ISBN

978-0-12-818610-7

Počet stran výsledku

29

Strana od-do

219-248

Počet stran knihy

608

Název nakladatele

Academic Press

Místo vydání

London

Kód UT WoS kapitoly

—